2-(3-TERT-BUTYL-4-HYDROXYPHENOXY)-N-[4-CHLORO-3-[[4-[(3,4-DIMETHOXYPHENYL)AZO]-4,5-DIHYDRO-5-OXO-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOL-3-YL]AMINO]PHENYL]MYRISTAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50886755

Structure

InChI Key XCUBBBXGENOKTJ-UHFFFAOYSA-N
Smiles O=C(NC1=CC=C(Cl)C(=C1)NC2=NN(C(=O)C2N=NC3=CC=C(OC)C(OC)=C3)C=4C(Cl)=CC(Cl)=CC4Cl)C(OC5=CC=C(O)C(=C5)C(C)(C)C)CCCCCCCCCCCC
InChI
InChI=1/C47H56Cl4N6O6/c1-7-8-9-10-11-12-13-14-15-16-17-40(63-32-20-22-38(58)33(28-32)47(2,3)4)45(59)52-30-18-21-34(49)37(26-30)53-44-42(55-54-31-19-23-39(61-5)41(27-31)62-6)46(60)57(56-44)43-35(50)24-29(48)25-36(43)51/h18-28,40,42,58H,7-17H2,1-6H3,(H,52,59)(H,53,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H56Cl4N6O6
Molecular Weight 940.3
AlogP 14.4
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 21.0
Polar Surface Area 149.93
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 65293-90-5
NORMAN SUSDAT
CONTENTS